element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 15:40:51 -478.819233 0.810991 BFGS: 1 15:40:52 -479.226136 0.565424 BFGS: 2 15:40:52 -479.613083 0.110229 BFGS: 3 15:40:52 -479.626409 0.114559 BFGS: 4 15:40:52 -479.660328 0.105651 BFGS: 5 15:40:52 -479.676649 0.099390 BFGS: 6 15:40:52 -479.681912 0.093579 BFGS: 7 15:40:53 -479.682762 0.091526 BFGS: 8 15:40:53 -479.683543 0.089606 BFGS: 9 15:40:54 -479.685586 0.084676 BFGS: 10 15:40:54 -479.690129 0.073603 BFGS: 11 15:40:54 -479.697641 0.067807 BFGS: 12 15:40:55 -479.705176 0.069703 BFGS: 13 15:40:55 -479.712434 0.059677 BFGS: 14 15:40:56 -479.718340 0.038632 BFGS: 15 15:40:56 -479.720964 0.007862 BFGS: 16 15:40:57 -479.721071 0.002424 BFGS: 17 15:40:57 -479.721092 0.000105 BFGS: 18 15:40:57 -479.721092 0.000013 BFGS: 19 15:40:58 -479.721092 0.000000 BFGS: 20 15:40:58 -479.721092 0.000000 BFGS: 21 15:40:58 -479.721092 0.000000 Minimization converged after 21 steps. Maximum force component: 2.6674798265046175e-09 eV/Angstrom Maximum stress component: 2.1675128065126096e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[7.06174313e-34 0.00000000e+00 4.49383654e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.49383654e-34 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 3.85185989e-34] [1.92592994e-34 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.46290855e-01 2.67510978e-33 2.50000000e-01] [7.53709145e-01 1.88273549e-32 7.50000000e-01] [2.53709145e-01 5.00000000e-01 2.50000000e-01] [2.46290855e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.46290855e-01 9.14278025e-33] [7.50000000e-01 7.53709145e-01 4.79149409e-33] [2.50000000e-01 2.53709145e-01 5.00000000e-01] [7.50000000e-01 2.46290855e-01 5.00000000e-01] [4.49378006e-34 2.50000000e-01 7.46290855e-01] [2.07358582e-32 7.50000000e-01 7.53709145e-01] [5.00000000e-01 2.50000000e-01 2.53709145e-01] [5.00000000e-01 7.50000000e-01 2.46290855e-01] [7.50000000e-01 9.96290855e-01 1.49332077e-32] [7.50000000e-01 3.70914491e-03 5.00000000e-01] [2.50000000e-01 5.03709145e-01 6.84015411e-33] [2.50000000e-01 4.96290855e-01 5.00000000e-01] [4.96290855e-01 5.00000000e-01 2.50000000e-01] [5.03709145e-01 6.72163659e-33 2.50000000e-01] [3.70914491e-03 5.00000000e-01 7.50000000e-01] [9.96290855e-01 2.55659225e-33 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.03709145e-01] [5.00000000e-01 2.50000000e-01 4.96290855e-01] [4.81480858e-33 7.50000000e-01 9.96290855e-01] [5.00000000e-01 7.50000000e-01 3.70914491e-03] [2.53709145e-01 1.45437930e-32 7.50000000e-01] [2.46290855e-01 2.42114366e-33 2.50000000e-01] [7.46290855e-01 5.00000000e-01 7.50000000e-01] [7.53709145e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.53709145e-01 1.04634041e-32] [2.50000000e-01 2.46290855e-01 5.51106476e-33] [7.50000000e-01 7.46290855e-01 5.00000000e-01] [2.50000000e-01 7.53709145e-01 5.00000000e-01] [1.58568328e-32 7.50000000e-01 2.53709145e-01] [5.84202495e-33 2.50000000e-01 2.46290855e-01] [5.00000000e-01 7.50000000e-01 7.46290855e-01] [5.00000000e-01 2.50000000e-01 7.53709145e-01] [7.50000000e-01 5.03709145e-01 5.00000000e-01] [7.50000000e-01 4.96290855e-01 9.65071248e-33] [2.50000000e-01 9.96290855e-01 5.00000000e-01] [2.50000000e-01 3.70914491e-03 9.28153569e-33] [3.70914491e-03 4.19890648e-33 2.50000000e-01] [9.96290855e-01 5.00000000e-01 2.50000000e-01] [4.96290855e-01 2.96293804e-33 7.50000000e-01] [5.03709145e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.96290855e-01] [5.07161333e-33 2.50000000e-01 3.70914491e-03] [5.00000000e-01 7.50000000e-01 5.03709145e-01] [8.92344123e-33 7.50000000e-01 4.96290855e-01] [1.25000000e-01 3.69558196e-01 8.80441804e-01] [3.75000000e-01 6.30441804e-01 3.80441804e-01] [8.75000000e-01 8.69558196e-01 6.19558196e-01] [6.25000000e-01 1.30441804e-01 1.19558196e-01] [8.80441804e-01 1.25000000e-01 3.69558196e-01] [3.80441804e-01 3.75000000e-01 6.30441804e-01] [6.19558196e-01 8.75000000e-01 8.69558196e-01] [1.19558196e-01 6.25000000e-01 1.30441804e-01] [3.69558196e-01 8.80441804e-01 1.25000000e-01] [6.30441804e-01 3.80441804e-01 3.75000000e-01] [8.69558196e-01 6.19558196e-01 8.75000000e-01] [1.30441804e-01 1.19558196e-01 6.25000000e-01] [1.19558196e-01 3.75000000e-01 3.69558196e-01] [3.80441804e-01 6.25000000e-01 8.69558196e-01] [6.19558196e-01 1.25000000e-01 6.30441804e-01] [8.80441804e-01 8.75000000e-01 1.30441804e-01] [8.75000000e-01 1.30441804e-01 8.80441804e-01] [1.25000000e-01 6.30441804e-01 6.19558196e-01] [6.25000000e-01 8.69558196e-01 3.80441804e-01] [3.75000000e-01 3.69558196e-01 1.19558196e-01] [6.30441804e-01 6.19558196e-01 1.25000000e-01] [1.30441804e-01 8.80441804e-01 8.75000000e-01] [3.69558196e-01 1.19558196e-01 3.75000000e-01] [8.69558196e-01 3.80441804e-01 6.25000000e-01] [8.75000000e-01 6.30441804e-01 1.19558196e-01] [6.25000000e-01 3.69558196e-01 6.19558196e-01] [1.25000000e-01 1.30441804e-01 3.80441804e-01] [3.75000000e-01 8.69558196e-01 8.80441804e-01] [1.19558196e-01 8.75000000e-01 6.30441804e-01] [6.19558196e-01 6.25000000e-01 3.69558196e-01] [3.80441804e-01 1.25000000e-01 1.30441804e-01] [8.80441804e-01 3.75000000e-01 8.69558196e-01] [6.30441804e-01 1.19558196e-01 8.75000000e-01] [3.69558196e-01 6.19558196e-01 6.25000000e-01] [1.30441804e-01 3.80441804e-01 1.25000000e-01] [8.69558196e-01 8.80441804e-01 3.75000000e-01] [3.75000000e-01 1.30441804e-01 6.19558196e-01] [1.25000000e-01 8.69558196e-01 1.19558196e-01] [6.25000000e-01 6.30441804e-01 8.80441804e-01] [8.75000000e-01 3.69558196e-01 3.80441804e-01] [6.19558196e-01 3.75000000e-01 1.30441804e-01] [1.19558196e-01 1.25000000e-01 8.69558196e-01] [8.80441804e-01 6.25000000e-01 6.30441804e-01] [3.80441804e-01 8.75000000e-01 3.69558196e-01] [1.30441804e-01 6.19558196e-01 3.75000000e-01] [8.69558196e-01 1.19558196e-01 1.25000000e-01] [6.30441804e-01 8.80441804e-01 6.25000000e-01] [3.69558196e-01 3.80441804e-01 8.75000000e-01]] cellpar = Cell([[11.375119403471876, -6.175631635258544e-32, -6.357103077189104e-32], [-6.804106669706986e-32, 11.375119403471876, 1.8856026114435254e-18], [-6.887828092978945e-32, 1.8856026114435704e-18, 11.375119403471876]]) forces = [[ 2.10313758e-31 1.86945562e-31 -9.34727811e-32] [ 3.27154734e-31 -1.86945562e-31 -3.09891288e-50] [-5.84204882e-32 -1.01683079e-49 -6.13415126e-31] [ 1.86945562e-31 -2.57050148e-31 -2.57050148e-31] [ 9.34727811e-32 -1.40209172e-31 -1.86945562e-31] [-1.86945562e-31 3.73891125e-31 6.19782576e-50] [-4.67363906e-31 1.86945562e-31 3.27154734e-31] [ 1.34367123e-31 -1.86945562e-31 1.40209172e-31] [-2.33681953e-32 1.16840976e-32 1.86945562e-31] [-2.57050148e-31 -2.32418466e-50 -1.40209172e-31] [ 1.22683025e-31 -2.33681953e-31 5.14100296e-31] [ 1.63577367e-31 7.01045859e-32 -4.67363906e-31] [ 1.86945562e-31 -8.29570933e-31 -7.01045859e-32] [ 1.86945562e-31 -2.10313758e-31 1.16840976e-31] [ 4.67363906e-32 1.86945562e-31 1.63577367e-31] [ 2.33681953e-31 4.67363906e-31 3.97259320e-31] [ 6.67486278e-10 3.81193686e-31 2.80418343e-31] [-6.67486278e-10 3.62382953e-42 -8.17886835e-32] [-6.67486278e-10 1.40209172e-31 -2.80418343e-31] [ 6.67486278e-10 -2.80418343e-31 -1.75261465e-31] [ 2.21997855e-31 6.67486278e-10 1.10949998e-28] [-4.43995710e-31 -6.67486278e-10 -1.10625764e-28] [ 9.34727811e-32 -6.67486278e-10 -1.10552739e-28] [ 1.40209172e-31 6.67486278e-10 1.10330741e-28] [-4.04174284e-42 1.10354109e-28 6.67486278e-10] [ 2.04471709e-31 -1.10692948e-28 -6.67486278e-10] [ 1.40209172e-31 -1.10926630e-28 -6.67486278e-10] [-9.93148300e-32 1.10435898e-28 6.67486278e-10] [-4.67363906e-32 6.67486278e-10 1.10424214e-28] [-3.97259320e-31 -6.67486278e-10 -1.10482634e-28] [ 2.57050148e-31 -6.67486278e-10 -1.10751369e-28] [ 2.57050148e-31 6.67486278e-10 1.10801026e-28] [ 6.67486278e-10 3.91417271e-31 5.84204882e-32] [-6.67486278e-10 -1.51893269e-31 7.59466347e-32] [-6.67486278e-10 3.79733173e-31 -1.63577367e-31] [ 6.67486278e-10 -2.21997855e-31 1.16840976e-31] [-5.19942345e-31 -1.10564423e-28 -6.67486278e-10] [ 7.94518640e-31 1.10692948e-28 6.67486278e-10] [-1.16840976e-32 1.10763053e-28 6.67486278e-10] [ 3.97259320e-31 -1.10774737e-28 -6.67486278e-10] [-6.67486278e-10 -4.96574150e-32 -5.84204882e-32] [ 6.67486278e-10 -4.67363906e-32 -4.67363906e-32] [ 6.67486278e-10 4.08943417e-32 8.17886835e-32] [-6.67486278e-10 -4.67363906e-32 7.01045859e-32] [ 1.40209172e-31 -6.67486278e-10 -1.10692948e-28] [-1.16840976e-32 6.67486278e-10 1.10604952e-28] [ 7.01045859e-32 6.67486278e-10 1.10716316e-28] [ 2.10313758e-31 -6.67486278e-10 -1.10622843e-28] [ 4.04174284e-42 -1.10692948e-28 -6.67486278e-10] [ 8.17886835e-32 1.10599475e-28 6.67486278e-10] [-4.67363906e-32 1.10949998e-28 6.67486278e-10] [-1.75261465e-32 -1.10599475e-28 -6.67486278e-10] [ 3.99261553e-42 -6.67486278e-10 -1.10500160e-28] [-9.34727811e-32 6.67486278e-10 1.10809789e-28] [-3.99261553e-42 6.67486278e-10 1.10470950e-28] [ 9.34727811e-32 -6.67486278e-10 -1.10833157e-28] [-6.67486278e-10 -1.86945562e-31 9.34727811e-32] [ 6.67486278e-10 -1.75261465e-31 -9.34727811e-32] [ 6.67486278e-10 1.86945562e-31 -1.05156879e-31] [-6.67486278e-10 3.38838832e-31 -2.33681953e-32] [ 2.33681953e-32 1.10611159e-28 6.67486278e-10] [-1.86945562e-31 -1.10704632e-28 -6.67486278e-10] [ 4.20627515e-31 -1.10599475e-28 -6.67486278e-10] [ 3.85575222e-31 1.10646212e-28 6.67486278e-10] [-5.25784394e-32 -2.66747983e-09 2.66747983e-09] [ 9.34727811e-32 2.66747983e-09 2.66747983e-09] [-2.57050148e-31 -2.66747983e-09 -2.66747983e-09] [ 1.96327792e-43 2.66747983e-09 -2.66747983e-09] [ 2.66747983e-09 -4.42199555e-28 -2.66747983e-09] [ 2.66747983e-09 4.42003847e-28 2.66747983e-09] [-2.66747983e-09 -4.41895769e-28 -2.66747983e-09] [-2.66747983e-09 4.42082714e-28 2.66747983e-09] [-2.66747983e-09 2.66747983e-09 4.42152819e-28] [ 2.66747983e-09 2.66747983e-09 4.42035978e-28] [-2.66747983e-09 -2.66747983e-09 -4.42246292e-28] [ 2.66747983e-09 -2.66747983e-09 -4.42293028e-28] [-2.66747983e-09 -4.42239719e-28 -2.66747983e-09] [ 2.66747983e-09 -4.42164503e-28 -2.66747983e-09] [-2.66747983e-09 4.42059346e-28 2.66747983e-09] [ 2.66747983e-09 4.42479974e-28 2.66747983e-09] [-2.33681953e-32 2.66747983e-09 2.66747983e-09] [ 4.38153662e-32 2.66747983e-09 -2.66747983e-09] [ 1.34367123e-31 -2.66747983e-09 2.66747983e-09] [ 1.63577367e-31 -2.66747983e-09 -2.66747983e-09] [ 2.66747983e-09 -2.66747983e-09 -4.42278423e-28] [ 2.66747983e-09 2.66747983e-09 4.42643551e-28] [-2.66747983e-09 -2.66747983e-09 -4.42257976e-28] [-2.66747983e-09 2.66747983e-09 4.42088556e-28] [ 1.16840976e-31 2.66747983e-09 -2.66747983e-09] [-1.86945562e-31 -2.66747983e-09 -2.66747983e-09] [ 1.49702501e-31 2.66747983e-09 2.66747983e-09] [ 9.34727811e-32 -2.66747983e-09 2.66747983e-09] [-2.66747983e-09 4.42117767e-28 2.66747983e-09] [-2.66747983e-09 -4.42094399e-28 -2.66747983e-09] [ 2.66747983e-09 4.41942505e-28 2.66747983e-09] [ 2.66747983e-09 -4.42237529e-28 -2.66747983e-09] [ 2.66747983e-09 -2.66747983e-09 -4.42129451e-28] [-2.66747983e-09 -2.66747983e-09 -4.42313475e-28] [ 2.66747983e-09 2.66747983e-09 4.42024294e-28] [-2.66747983e-09 2.66747983e-09 4.42328080e-28] [-1.40209172e-31 2.66747983e-09 -2.66747983e-09] [-1.31446098e-31 -2.66747983e-09 -2.66747983e-09] [ 4.67363905e-32 2.66747983e-09 2.66747983e-09] [-2.33681953e-32 -2.66747983e-09 2.66747983e-09] [-2.66747983e-09 4.42203937e-28 2.66747983e-09] [-2.66747983e-09 -4.42246292e-28 -2.66747983e-09] [ 2.66747983e-09 4.42222924e-28 2.66747983e-09] [ 2.66747983e-09 -4.42316396e-28 -2.66747983e-09] [ 2.66747983e-09 -2.66747983e-09 -4.42106083e-28] [-2.66747983e-09 -2.66747983e-09 -4.42222924e-28] [ 2.66747983e-09 2.66747983e-09 4.42037439e-28] [-2.66747983e-09 2.66747983e-09 4.42316396e-28]] stress = [ 2.16751281e-11 2.16751281e-11 2.16751281e-11 7.41399299e-28 -1.58765919e-35 -3.46673125e-51] energy per atom = -4.283224035129704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0